BioLiP Library

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●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP Library

PDB

BioLiP

PDB CCD ID:

A1D54

Number of entries in BioLiP:

Chemical formula:

C20 H18 F6 N4 O

InChI:

InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1

InChIKey:

UJINBEQCDMOAHM-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnn(c1)c2ccc(cc2)[C@@](Cc3[nH]c(cn3)CC4(CC4)C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385	O[C](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F
CACTVS 3.385	O[C@@](Cc1[nH]c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cnn(c1)c2ccc(cc2)C(Cc3[nH]c(cn3)CC4(CC4)C(F)(F)F)(C(F)(F)F)O

Name:

(2~{S})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{H}-imidazol-2-yl]propan-2-ol;
MK-5046

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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